MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02173265

Type: Ionized
Formula: C₈H₅F₃NO₂-

SMILES:

FC(F)(F)c1cc(ncc1C(=O)[O-])C

InChI:

InChI=1/C8H6F3NO2/c1-4-2-6(8(9,10)11)5(3-12-4)7(13)14/h2-3H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1817 kcal/mol

Physical Properties
Molecular Weight: 204.127 g/mol	logS: -1.72653	SlogP: 1.08382	Reactive groups: 0

Topological Properties
Globularity: 0.0485962	Sterimol/B1: 2.52416	Sterimol/B2: 2.60301	Sterimol/B3: 4.32286
Sterimol/B4: 4.3674	Sterimol/L: 10.3119

Surface and Volume Properties
Accessible surface: 345.776	Positive charged surface: 140.389	Negative charged surface: 205.387	Volume: 153
Hydrophobic surface: 166.482	Hydrophilic surface: 179.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02173264
MAYBRIDGE-ZINC04382924